Ab Initio Study of the Structures and Vibrational Spectra of Some Diamine Radical Cations-Reference-Cited by-同舟云学术

Ab Initio Study of the Structures and Vibrational Spectra of Some Diamine Radical Cations

Published:1997-05-01 Issue:19 Volume:101 Page:3626-3633
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Brouwer A. M.¹

Affiliation:

1. Amsterdam Institute of Molecular Studies, University of Amsterdam, Laboratory of Organic Chemistry, Nieuwe Achtergracht 129, NL-1018 WS Amsterdam, The Netherlands

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp970142o

Reference59 articles.

1. Approximate density functional theory as a practical tool in molecular energetics and dynamics

2. Calculation of molecular geometries, relative conformational energies, dipole moments, and molecular electrostatic potential fitted charges of small organic molecules of biochemical interest by density functional theory

3. Density-functional exchange-energy approximation with correct asymptotic behavior

4. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

5. The performance of a family of density functional methods

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